N-[1-(4-carbamoylcyclohexyl)-8-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-ylidene]-4-fluorobenzamide

C33H43FN4O3 — CID 123160955

About N-[1-(4-carbamoylcyclohexyl)-8-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-ylidene]-4-fluorobenzamide

N-[1-(4-carbamoylcyclohexyl)-8-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-ylidene]-4-fluorobenzamide (PubChem CID 123160955) has the molecular formula C33H43FN4O3 and a molecular weight of 562.73 g/mol. Its IUPAC name is N-[1-(4-carbamoylcyclohexyl)-8-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-ylidene]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-(4-carbamoylcyclohexyl)-8-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-ylidene]-4-fluorobenzamide
• PubChem CID: 123160955
• Molecular Formula: C33H43FN4O3
• Molecular Weight: 562.73 g/mol
• Exact Mass: 562.33
• IUPAC Name: N-[1-(4-carbamoylcyclohexyl)-8-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-ylidene]-4-fluorobenzamide
• SMILES: CC(C)(O)C1CCN(Cc2ccc3c(c2)N(C2CCC(C(N)=O)CC2)/C(=N/C(=O)c2ccc(F)cc2)CCC3)CC1
• InChI: InChI=1S/C33H43FN4O3/c1-33(2,41)26-16-18-37(19-17-26)21-22-6-7-23-4-3-5-30(36-32(40)25-8-12-27(34)13-9-25)38(29(23)20-22)28-14-10-24(11-15-28)31(35)39/h6-9,12-13,20,24,26,28,41H,3-5,10-11,14-19,21H2,1-2H3,(H2,35,39)/b36-30+
• InChIKey: WFCIWKQGNCBFHN-FMIFUCRQSA-N
• XLogP: 5.23
• TPSA: 99.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.73
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-carbamoylcyclohexyl)-8-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-ylidene]-4-fluorobenzamide?

The IUPAC name of N-[1-(4-carbamoylcyclohexyl)-8-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-ylidene]-4-fluorobenzamide (CID 123160955) is N-[1-(4-carbamoylcyclohexyl)-8-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-ylidene]-4-fluorobenzamide.

What is the SMILES notation for N-[1-(4-carbamoylcyclohexyl)-8-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-ylidene]-4-fluorobenzamide?

The canonical SMILES for N-[1-(4-carbamoylcyclohexyl)-8-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-ylidene]-4-fluorobenzamide is CC(C)(O)C1CCN(Cc2ccc3c(c2)N(C2CCC(C(N)=O)CC2)/C(=N/C(=O)c2ccc(F)cc2)CCC3)CC1.

What is the InChIKey of N-[1-(4-carbamoylcyclohexyl)-8-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-ylidene]-4-fluorobenzamide?

The InChIKey is WFCIWKQGNCBFHN-FMIFUCRQSA-N. The full InChI is InChI=1S/C33H43FN4O3/c1-33(2,41)26-16-18-37(19-17-26)21-22-6-7-23-4-3-5-30(36-32(40)25-8-12-27(34)13-9-25)38(29(23)20-22)28-14-10-24(11-15-28)31(35)39/h6-9,12-13,20,24,26,28,41H,3-5,10-11,14-19,21H2,1-2H3,(H2,35,39)/b36-30+.

What are the key properties of N-[1-(4-carbamoylcyclohexyl)-8-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-ylidene]-4-fluorobenzamide?

N-[1-(4-carbamoylcyclohexyl)-8-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-ylidene]-4-fluorobenzamide has a molecular weight of 562.73 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-carbamoylcyclohexyl)-8-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-ylidene]-4-fluorobenzamide is sourced from PubChem (CID 123160955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).